Ca2NiIrO6

High-Entropy Materials HEA

MP-ID: mp-1047142 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Ca2NiIrO6

MP-ID

mp-1047142

Elements

Sites

Density

6.0015

g/cm³

Volume

236.33

Å³

Cell a

5.6318

Cell b

5.4219

Cell c

9.4345

α Angle

55.12

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.49	4.5538	61.5	(1,0,1)
19.96	4.4478	24.1	(0,1,0)
20.03	4.4335	31.8	(0,1,2)
22.77	3.9059	100.0	(1,1,1)
22.98	3.8698	45.6	(0,0,2)
25.52	3.4905	1.9	(1,1,0)
25.57	3.4836	1.8	(1,1,2)
31.78	2.8159	48.0	(2,0,0)
32.53	2.7524	95.7	(1,1,-1)
32.61	2.7456	95.5	(1,1,3)
33.04	2.7109	44.6	(0,2,2)
33.88	2.6462	1.1	(2,0,1)
36.79	2.4427	1.1	(1,2,2)
37.81	2.3792	15.4	(2,1,0)
37.85	2.3770	6.1	(2,1,2)
38.38	2.3455	9.7	(1,0,3)
38.60	2.3327	1.4	(0,1,-2)
38.62	2.3315	19.1	(1,2,1)
38.69	2.3273	3.6	(1,2,3)
38.70	2.3265	11.3	(0,1,4)
39.58	2.2769	9.2	(2,0,2)
40.57	2.2239	4.2	(0,2,0)
40.70	2.2167	4.4	(0,2,4)
41.92	2.1551	1.2	(1,1,-2)

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Energy Properties

Formation Energy/atom

-2.09440

eV/atom

Energy/atom

-6.92615

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2599

eV/atom

Volume/atom

11.82

Å³

c/a Ratio

1.6752

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4433

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

1.3334

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.259%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9967

smaller = more stable mixing

VEC

4.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.770

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachpca aaadxbsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047142

Reference Citation

The crystal structure and related material properties of Ca2NiIrO6 were obtained from the Materials Project database (MP-ID: mp-1047142, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ca2NiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63177100
_cell_length_b   5.42189700
_cell_length_c   9.43446194
_cell_angle_alpha   55.11930541
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiIrO6
_chemical_formula_sum   'Ca4 Ni2 Ir2 O12'
_cell_volume   236.32502683
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.93950400  0.23286900  0.75185100  1.0
  Ca  Ca1  1  0.43950400  0.76713100  0.74814900  1.0
  Ca  Ca2  1  0.56049600  0.23286900  0.25185100  1.0
  Ca  Ca3  1  0.06049600  0.76713100  0.24814900  1.0
  Ni  Ni4  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir6  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir7  1  0.00000000  0.50000000  0.00000000  1.0
  O  O8  1  0.46965200  0.64535500  0.25725600  1.0
  O  O9  1  0.19324100  0.84074600  0.95234800  1.0
  O  O10  1  0.21203100  0.25899700  0.55264400  1.0
  O  O11  1  0.71203100  0.74100300  0.94735600  1.0
  O  O12  1  0.69324100  0.15925400  0.54765200  1.0
  O  O13  1  0.96965200  0.35464500  0.24274400  1.0
  O  O14  1  0.03034800  0.64535500  0.75725600  1.0
  O  O15  1  0.30675900  0.84074600  0.45234800  1.0
  O  O16  1  0.28796900  0.25899700  0.05264400  1.0
  O  O17  1  0.80675900  0.15925400  0.04765200  1.0
  O  O18  1  0.78796900  0.74100300  0.44735600  1.0
  O  O19  1  0.53034800  0.35464500  0.74274400  1.0

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